CID 212929

Emeline

Structural Information

Molecular Formula
C22H27N3
SMILES
CCN1CCC2=C(C1)C3=C(N2CCC4=CN=C(C=C4)C)C=CC(=C3)C
InChI
InChI=1S/C22H27N3/c1-4-24-11-10-22-20(15-24)19-13-16(2)5-8-21(19)25(22)12-9-18-7-6-17(3)23-14-18/h5-8,13-14H,4,9-12,15H2,1-3H3
InChIKey
ISWGLGLPSQCQIO-UHFFFAOYSA-N
Compound name
2-ethyl-8-methyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

333.2205 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.22778 186.2
[M+Na]+ 356.20972 195.4
[M-H]- 332.21322 190.6
[M+NH4]+ 351.25432 200.2
[M+K]+ 372.18366 187.7
[M+H-H2O]+ 316.21776 175.4
[M+HCOO]- 378.21870 202.4
[M+CH3COO]- 392.23435 196.0
[M+Na-2H]- 354.19517 187.6
[M]+ 333.21995 187.9
[M]- 333.22105 187.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe